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Chemical structure of Polymyxin B2

GC74182

Polymyxin B2

Also known as N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide

Polymyxin B2 is a polypeptide antibiotic that has antibacterial activity, particularly against gram-negative bacteria

ChemicalCAS34503-87-2MW1189.45FormulaC55H96N16O13
CAS number
34503-87-2
Molecular weight
1189.45
Formula
C55H96N16O13
Solubility
H2O ： 125 mg/mL (105·09 mM; Need ultrasonic)
InChIKey
SGPYLFWAQBAXCZ-RUDZPDEXSA-N
Catalogue number
GC74182
Brand
GLPBIO
Computed properties PubChem CID 11982455 · XLogP -3 · TPSA 491 Ų · H-bond donors 18
XLogP
-3
TPSA
491 Ų
H-bond donors
18
H-bond acceptors
18
Rotatable bonds
28
Heavy atoms
84

SMILES C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O

Computed descriptors from PubChem (CID 11982455), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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